𝔖 Bobbio Scriptorium
✦   LIBER   ✦

An SCF Xα scattered-wave calculation for ferrocene

✍ Scribed by N. Rösch; K.H. Johnson

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
616 KB
Volume
24
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Calculation of the electronic structure
Calculation of the electronic structure of formaldehyde using overlapping spheres in the SCF Xα scattered-wave method
✍ I.P. Batra; O. Robaux 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 308 KB

It Ius recently been established that physiul realism of the resu!ts can be irnprov-d within the framework of the self-consistent statist&l exctiange multiple scattering wave method if the atomic spheres are allowed to overkp. Here we report that by semi-empirically adjust% the overlap of the atomic

Ligand field transitions in PtCl2−4 calc
Ligand field transitions in PtCl2−4 calculated by the SCF Xα scattered-wave method
✍ R.P. Messmer; U. Wahlgren; K.H. Johnson 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 328 KB

The SCF Xa SW method can be used to obtain uniquely all the multiplets arising from the did transitions in the square planar metal complex PtCI\*-4 . The agreement with the expcrimcntzl absorption spectrum and the singlet transition assignments in the region = 3.0-4.5 eV is exccllcnt.